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Fullerene C50 isomers: temperature-induced interchange of relative stabilities

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Citation

Slanina, Z., Adamowicz, L., Bakowies, D., & Thiel, W. (1992). Fullerene C50 isomers: temperature-induced interchange of relative stabilities. Thermochimica Acta, 202, 249-254. doi:10.1016/0040-6031(92)85169-V.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-DB33-A
Abstract
The species C50 is treated as a system composed of three local energy minima (D5h, D3, and C2v) found in recent modified neglect of diatomic overlap (MNDO) calculations. Although the D5h species corresponds to the deepest minimum it is the most stable structure only up to about 1390 K. Beyond this temperature the D3 species becomes relatively more populous.